S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate

C11H14N2O3S — CID 649321

IUPACS-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate
SMILESCCOc1ccc(NC(=O)CSC(N)=O)cc1
InChIInChI=1S/C11H14N2O3S/c1-2-16-9-5-3-8(4-6-9)13-10(14)7-17-11(12)15/h3-6H,2,7H2,1H3,(H2,12,15)(H,13,14)
InChIKeyXYBKQXFWDFDLAQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.84
Rot. Bonds5

About S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate

S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate (PubChem CID 649321) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate
PubChem CID649321
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameS-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate
SMILESCCOc1ccc(NC(=O)CSC(N)=O)cc1
InChIInChI=1S/C11H14N2O3S/c1-2-16-9-5-3-8(4-6-9)13-10(14)7-17-11(12)15/h3-6H,2,7H2,1H3,(H2,12,15)(H,13,14)
InChIKeyXYBKQXFWDFDLAQ-UHFFFAOYSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate (CID 649321) is S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate is CCOc1ccc(NC(=O)CSC(N)=O)cc1.
What is the InChIKey of S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate?
The InChIKey is XYBKQXFWDFDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-16-9-5-3-8(4-6-9)13-10(14)7-17-11(12)15/h3-6H,2,7H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate?
S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate has a molecular weight of 254.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-ethoxyanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 649321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).